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FDA-ZINC00032350

 MMsINC code: MMs01725036
Type: Neutral
Formula: C12H10N2O5
SMILES:   O1c2c(OC1)cc1N(N=C(C(O)=O)C(=O)c1c2)CC
InChI:   InChI=1/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.221 g/mol  logS: -2.34529  SlogP: 0.8785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436757  Sterimol/B1: 2.10989  Sterimol/B2: 2.5583  Sterimol/B3: 3.43984
  Sterimol/B4: 7.86407  Sterimol/L: 13.9689 
 
 Surface and Volume Properties
  Accessible surface: 438.62  Positive charged surface: 282.421  Negative charged surface: 156.199  Volume: 218.5
  Hydrophobic surface: 204.407  Hydrophilic surface: 234.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01725037
FDA-ZINC00032350